methanesulfonic acid methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate

• ChemBase ID: 156500
• Molecular Formular: C11H19NO5S
• Molecular Mass: 277.33726
• Monoisotopic Mass: 277.09839371
• SMILES: CN1[C@H]2CC[C@@H]1C(=CC2)C(=O)OC.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.COC(=O)C1=CC[C@H]2N([C@@H]1CC2)C
• InChI: InChI=1S/C10H15NO2.CH4O3S/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7;1-5(2,3)4/h5,7,9H,3-4,6H2,1-2H3;1H3,(H,2,3,4)/t7-,9-;/m1./s1
• InChIKey: YGKWXYGEZHGALW-PRCZDLBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methanesulfonic acid methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
• IUPAC Traditional name: methanesulfonic acid; methylecgonidine
• Synonyms: Ecgonidine methyl ester mesylate salt; 芽子定甲酯 甲磺酸盐

Database IDs

• CAS Number: 43021-26-7
• MDL Number: MFCD11045289
• PubChem SID: 162250638
• PubChem CID: 71312328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.6385471
• LogD (pH = 7.4): 0.12365511
• Log P: 1.1741343
• Molar Refractivity: 50.7424 cm^3
• Polarizability: 19.742533 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 1544
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/27/28-43
• Safety Statements: 22-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H317-H330
• GHS Precautionary statements: P260-P264-P280-P284-P301 + P310-P302 + P350
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1544 6.1/PG 2
• Drug Control: USDEA Schedule II; Home Office Schedule 2; stupéfiant; regulated under CDSA - not available from Sigma-Aldrich Canada
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C10H15NO2 · CH4O3S